2-Methyl-3-pentylquinoxaline

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  • Identifiers

    CAS number
    40790-46-3

    Molecular formula
    C14H18N2

    SMILES
    CCCCCC1=NC2=CC=CC=C2N=C1C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 46.9%
    Burnt 41.28%
    Earthy 41.22%
    Nutty 37.97%
    Animal 35.04%
    Musty 31.7%
    Fruity 30.15%
    Hazelnut 26.6%
    Sweet 24.88%
    Meaty 24.4%

     

    Flavor
    Earthy 42.39%
    Green 38.34%
    Pepper 37.51%
    Herbal 36.38%
    Roasted 35.65%
    Musty 35.37%
    Nutty 31.82%
    Earth 25.46%
    Meaty 25.0%
    Vegetable 24.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    5.76 (weak acid)

    Molecular weight
    214.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Flash point

    • 154.52 ˚C est.

  • Synonyms

    • 40790-46-3
    • 2-methyl-3-pentylquinoxaline
    • NSC38598
    • SCHEMBL11345237
    • DTXSID50284717
    • NSC-38598
    • 40790-46-3

  • Applications

    2-Methyl-3-pentylquinoxaline, CAS 40790-46-3, is commonly used as an intermediate in the synthesis of heterocyclic quinoxaline derivatives for research and development in pharmaceuticals and agrochemicals. It also serves as a building block for dyes and pigments used in coatings, paints, and inks, and can act as a precursor to color systems with high durability. In electronics and materials, the quinoxaline core provides a foundation for organic semiconductors and OLED-related materials, so 2-methyl-3-pentylquinoxaline may function as a precursor or scaffold for material synthesis. In analytical chemistry and sensing, the quinoxaline framework enables fluorescence and can be used as a basis for optical or chemical sensors. Applications depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 363.56
    methanol 294.1
    isopropanol 230.35
    water 0.07
    ethyl acetate 1294.26
    n-propanol 346.86
    acetone 1609.29
    n-butanol 378.73
    acetonitrile 701.55
    DMF 1757.5
    toluene 911.0
    isobutanol 302.35
    1,4-dioxane 1495.55
    methyl acetate 966.47
    THF 2039.42
    2-butanone 1211.2
    n-pentanol 303.14
    sec-butanol 278.71
    n-hexane 155.62
    ethylene glycol 30.1
    NMP 1247.17
    cyclohexane 260.98
    DMSO 996.99
    n-butyl acetate 1314.08
    n-octanol 139.23
    chloroform 3165.09
    n-propyl acetate 734.74
    acetic acid 408.78
    dichloromethane 4610.21
    cyclohexanone 1935.89
    propylene glycol 42.97
    isopropyl acetate 655.65
    DMAc 1170.89
    2-ethoxyethanol 387.02
    isopentanol 377.96
    n-heptane 76.3
    ethyl formate 679.97
    1,2-dichloroethane 3437.77
    n-hexanol 443.48
    2-methoxyethanol 645.34
    isobutyl acetate 527.21
    tetrachloromethane 378.39
    n-pentyl acetate 517.51
    transcutol 1873.41
    n-heptanol 153.85
    ethylbenzene 367.82
    MIBK 542.2
    2-propoxyethanol 648.22
    tert-butanol 256.95
    MTBE 663.07
    2-butoxyethanol 315.72
    propionic acid 342.37
    o-xylene 408.42
    formic acid 72.09
    diethyl ether 1248.95
    m-xylene 482.22
    p-xylene 485.51
    chlorobenzene 1245.73
    dimethyl carbonate 408.24
    n-octane 35.31
    formamide 169.4
    cyclopentanone 1886.78
    2-pentanone 1078.82
    anisole 571.9
    cyclopentyl methyl ether 1088.81
    gamma-butyrolactone 1798.31
    1-methoxy-2-propanol 415.2
    pyridine 1838.59
    3-pentanone 980.75
    furfural 1427.03
    n-dodecane 24.84
    diethylene glycol 271.53
    diisopropyl ether 267.82
    tert-amyl alcohol 300.04
    acetylacetone 1192.83
    n-hexadecane 30.07
    acetophenone 550.54
    methyl propionate 931.01
    isopentyl acetate 1024.43
    trichloroethylene 4591.42
    n-nonanol 132.09
    cyclohexanol 449.02
    benzyl alcohol 362.38
    2-ethylhexanol 327.22
    isooctanol 132.47
    dipropyl ether 559.29
    1,2-dichlorobenzene 953.47
    ethyl lactate 174.45
    propylene carbonate 999.73
    n-methylformamide 541.2
    2-pentanol 261.3
    n-pentane 110.4
    1-propoxy-2-propanol 434.74
    1-methoxy-2-propyl acetate 728.64
    2-(2-methoxypropoxy) propanol 280.23
    mesitylene 245.05
    ε-caprolactone 1310.97
    p-cymene 195.21
    epichlorohydrin 2488.86
    1,1,1-trichloroethane 1707.29
    2-aminoethanol 83.55
    morpholine-4-carbaldehyde 1153.28
    sulfolane 1424.39
    2,2,4-trimethylpentane 53.04
    2-methyltetrahydrofuran 1383.49
    n-hexyl acetate 587.55
    isooctane 34.4
    2-(2-butoxyethoxy)ethanol 432.2
    sec-butyl acetate 473.84
    tert-butyl acetate 543.48
    decalin 104.07
    glycerin 68.41
    diglyme 1008.96
    acrylic acid 288.88
    isopropyl myristate 198.31
    n-butyric acid 658.79
    acetyl acetate 656.15
    di(2-ethylhexyl) phthalate 176.33
    ethyl propionate 599.08
    nitromethane 1032.71
    1,2-diethoxyethane 1133.93
    benzonitrile 688.96
    trioctyl phosphate 119.49
    1-bromopropane 1472.35
    gamma-valerolactone 2033.8
    n-decanol 100.56
    triethyl phosphate 224.26
    4-methyl-2-pentanol 165.24
    propionitrile 639.25
    vinylene carbonate 901.35
    1,1,2-trichlorotrifluoroethane 746.04
    DMS 594.63
    cumene 217.97
    2-octanol 113.12
    2-hexanone 714.84
    octyl acetate 253.63
    limonene 302.55
    1,2-dimethoxyethane 1227.81
    ethyl orthosilicate 225.29
    tributyl phosphate 193.66
    diacetone alcohol 383.17
    N,N-dimethylaniline 344.72
    acrylonitrile 747.89
    aniline 668.65
    1,3-propanediol 204.61
    bromobenzene 1543.27
    dibromomethane 2701.6
    1,1,2,2-tetrachloroethane 2996.59
    2-methyl-cyclohexyl acetate 415.52
    tetrabutyl urea 244.4
    diisobutyl methanol 152.49
    2-phenylethanol 428.58
    styrene 526.67
    dioctyl adipate 276.82
    dimethyl sulfate 474.38
    ethyl butyrate 682.08
    methyl lactate 190.23
    butyl lactate 268.0
    diethyl carbonate 421.16
    propanediol butyl ether 198.49
    triethyl orthoformate 381.6
    p-tert-butyltoluene 165.4
    methyl 4-tert-butylbenzoate 288.59
    morpholine 1483.64
    tert-butylamine 203.28
    n-dodecanol 84.4
    dimethoxymethane 1184.02
    ethylene carbonate 830.07
    cyrene 264.93
    2-ethoxyethyl acetate 717.37
    2-ethylhexyl acetate 846.78
    1,2,4-trichlorobenzene 986.24
    4-methylpyridine 1743.58
    dibutyl ether 461.7
    2,6-dimethyl-4-heptanol 152.49
    DEF 1265.9
    dimethyl isosorbide 616.03
    tetrachloroethylene 1950.02
    eugenol 301.87
    triacetin 359.94
    span 80 234.3
    1,4-butanediol 91.7
    1,1-dichloroethane 2128.85
    2-methyl-1-pentanol 343.42
    methyl formate 523.89
    2-methyl-1-butanol 375.19
    n-decane 41.78
    butyronitrile 712.54
    3,7-dimethyl-1-octanol 165.49
    1-chlorooctane 213.57
    1-chlorotetradecane 79.87
    n-nonane 40.17
    undecane 30.58
    tert-butylcyclohexane 76.72
    cyclooctane 76.03
    cyclopentanol 395.11
    tetrahydropyran 1702.32
    tert-amyl methyl ether 490.79
    2,5,8-trioxanonane 552.51
    1-hexene 513.55
    2-isopropoxyethanol 299.37
    2,2,2-trifluoroethanol 126.6
    methyl butyrate 881.82

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction